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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-238.995960
Energy at 298.15K-238.998762
HF Energy-238.995960
Nuclear repulsion energy76.473599
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at TPSSh/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3085 2969 41.55 108.74 0.10 0.19
2 A1 1540 1483 1.42 6.35 0.75 0.86
3 A1 1098 1057 104.95 6.48 0.16 0.27
4 A1 505 486 5.14 1.75 0.69 0.82
5 A2 1263 1216 0.00 8.93 0.75 0.86
6 B1 3168 3049 35.92 52.89 0.75 0.86
7 B1 1173 1129 16.53 1.60 0.75 0.86
8 B2 1454 1399 23.49 4.21 0.75 0.86
9 B2 1066 1026 279.48 2.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7175.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6906.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at TPSSh/6-31+G**
ABC
1.62458 0.34537 0.30214

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.510
H2 -0.917 0.000 1.102
H3 0.917 0.000 1.102
F4 0.000 1.114 -0.293
F5 0.000 -1.114 -0.293

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09191.09191.37281.3728
H21.09191.83472.00692.0069
H31.09191.83472.00692.0069
F41.37282.00692.00692.2271
F51.37282.00692.00692.2271

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 114.315 H2 C1 F4 108.493
H2 C1 F5 108.493 H3 C1 F4 108.493
H3 C1 F5 108.493 F4 C1 F5 108.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.287      
2 H 0.147      
3 H 0.147      
4 F -0.290      
5 F -0.290      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.129 2.129
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.196 0.000 0.000
y 0.000 2.503 0.000
z 0.000 0.000 2.312


<r2> (average value of r2) Å2
<r2> 39.977
(<r2>)1/2 6.323